ContaminantDB: Chlorosulfonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:45:55 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004460

Identification

Common Name

Chlorosulfonic acid

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
CHLOROsulfonate	Generator
CHLOROsulphonate	Generator
CHLOROsulphonic acid	Generator
Chlorosulfonic acid	MeSH

Chemical Formula

ClHO₃S

Average Molecular Mass

116.520 g/mol

Monoisotopic Mass

115.933 g/mol

CAS Registry Number

7790-94-5

IUPAC Name

oxidanesulfonyl chloride

Traditional Name

oxidanesulfonyl chloride

SMILES

OS(Cl)(=O)=O

InChI Identifier

InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)

InChI Key

XTHPWXDJESJLNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Halogen organides

Sub Class

Halogen oxides

Direct Parent

Halogen oxides

Alternative Parents

Inorganic oxides

Substituents

Halogen oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	15.3 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.076	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	17.34 m³·mol⁻¹	ChemAxon
Polarizability	7.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-9800000000-f7d8729019998bbc70f8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-810ee8073a54240279df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-93828c2a40cb8de77ecf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-4900000000-59c60e1e28410f702adc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-aa7f3e97c332cdb7a467	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-aa7f3e97c332cdb7a467	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-aa7f3e97c332cdb7a467	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-95b1d58dc0ab749fc2c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-95b1d58dc0ab749fc2c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9600000000-8e6320fc8ce3beb11f2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-5ae8ae5860ee95da38c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-5ae8ae5860ee95da38c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-5ae8ae5860ee95da38c7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0250124

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

23040

ChEBI ID

Not Available

PubChem Compound ID

24638

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorosulfonic acid (CHEM004460)

Structure for CHEM004460: Chlorosulfonic acid